2-[(9S)-4-(hydroxymethyl)-5,13-dimethyl-7-[4-(2,4,6-trifluoroanilino)phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid

C25H20F3N5O3S — CID 68548921

About 2-[(9S)-4-(hydroxymethyl)-5,13-dimethyl-7-[4-(2,4,6-trifluoroanilino)phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid

2-[(9S)-4-(hydroxymethyl)-5,13-dimethyl-7-[4-(2,4,6-trifluoroanilino)phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid (PubChem CID 68548921) has the molecular formula C25H20F3N5O3S and a molecular weight of 527.53 g/mol. Its IUPAC name is 2-[(9S)-4-(hydroxymethyl)-5,13-dimethyl-7-[4-(2,4,6-trifluoroanilino)phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(9S)-4-(hydroxymethyl)-5,13-dimethyl-7-[4-(2,4,6-trifluoroanilino)phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid
• PubChem CID: 68548921
• Molecular Formula: C25H20F3N5O3S
• Molecular Weight: 527.53 g/mol
• Exact Mass: 527.12
• IUPAC Name: 2-[(9S)-4-(hydroxymethyl)-5,13-dimethyl-7-[4-(2,4,6-trifluoroanilino)phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid
• SMILES: Cc1c(CO)sc2c1C(c1ccc(Nc3c(F)cc(F)cc3F)cc1)=N[C@@H](CC(=O)O)c1nnc(C)n1-2
• InChI: InChI=1S/C25H20F3N5O3S/c1-11-19(10-34)37-25-21(11)22(30-18(9-20(35)36)24-32-31-12(2)33(24)25)13-3-5-15(6-4-13)29-23-16(27)7-14(26)8-17(23)28/h3-8,18,29,34H,9-10H2,1-2H3,(H,35,36)/t18-/m0/s1
• InChIKey: BOKMWQMBFWNBCX-SFHVURJKSA-N
• XLogP: 4.97
• TPSA: 112.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.53
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(9S)-4-(hydroxymethyl)-5,13-dimethyl-7-[4-(2,4,6-trifluoroanilino)phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid?

The IUPAC name of 2-[(9S)-4-(hydroxymethyl)-5,13-dimethyl-7-[4-(2,4,6-trifluoroanilino)phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid (CID 68548921) is 2-[(9S)-4-(hydroxymethyl)-5,13-dimethyl-7-[4-(2,4,6-trifluoroanilino)phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid.

What is the SMILES notation for 2-[(9S)-4-(hydroxymethyl)-5,13-dimethyl-7-[4-(2,4,6-trifluoroanilino)phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid?

The canonical SMILES for 2-[(9S)-4-(hydroxymethyl)-5,13-dimethyl-7-[4-(2,4,6-trifluoroanilino)phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid is Cc1c(CO)sc2c1C(c1ccc(Nc3c(F)cc(F)cc3F)cc1)=N[C@@H](CC(=O)O)c1nnc(C)n1-2.

What is the InChIKey of 2-[(9S)-4-(hydroxymethyl)-5,13-dimethyl-7-[4-(2,4,6-trifluoroanilino)phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid?

The InChIKey is BOKMWQMBFWNBCX-SFHVURJKSA-N. The full InChI is InChI=1S/C25H20F3N5O3S/c1-11-19(10-34)37-25-21(11)22(30-18(9-20(35)36)24-32-31-12(2)33(24)25)13-3-5-15(6-4-13)29-23-16(27)7-14(26)8-17(23)28/h3-8,18,29,34H,9-10H2,1-2H3,(H,35,36)/t18-/m0/s1.

What are the key properties of 2-[(9S)-4-(hydroxymethyl)-5,13-dimethyl-7-[4-(2,4,6-trifluoroanilino)phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid?

2-[(9S)-4-(hydroxymethyl)-5,13-dimethyl-7-[4-(2,4,6-trifluoroanilino)phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid has a molecular weight of 527.53 g/mol, XLogP of 4.97, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(9S)-4-(hydroxymethyl)-5,13-dimethyl-7-[4-(2,4,6-trifluoroanilino)phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid is sourced from PubChem (CID 68548921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).